LAMMPS (22 Sep 2017)
  using 1 OpenMP thread(s) per MPI task
units		lj
dimension	3
boundary	p p p
atom_style  atomic

# truncated and shifted LJ potential
pair_style	lj/cut 2.5
pair_modify	shift yes
lattice	fcc 0.9731
Lattice spacing in x,y,z = 1.6019 1.6019 1.6019
region	my_box block 0 8.0   0 8.0   0 20.0
create_box 1 my_box
Created orthogonal box = (0 0 0) to (12.8152 12.8152 32.0379)
  1 by 1 by 1 MPI processor grid
region particles block 0 8.0 0 8.0 0 20.0
create_atoms 1 region particles
Created 5120 atoms
pair_coeff 1 1 1.0 1.0 2.5
pair_modify tail no
pair_modify shift yes
mass 1 1.0
velocity all create 1.6 1 mom yes rot yes

# simulation parameters
neighbor	0.6 bin
timestep	0.004
run_style 	verlet
fix ensemble all npt temp 0.8 0.8 4.0 aniso 2.185 2.185 8.0 pchain 32

# computing long-range order (no bias is added since k=0)
fix bias all rhok 16 0 0 0.0 0.0

# output
thermo 50
thermo_style custom step temp press density f_bias[3]
# dump dumpXYZ all xyz 2000 traj.xyz

# NOTE: this is cut short to 5000 steps for demonstration purposes
# run 100000
run 5000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3.1
  ghost atom cutoff = 3.1
  binsize = 1.55, bins = 9 9 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.523 | 4.523 | 4.523 Mbytes
Step Temp Press Density f_bias[3] 
       0          1.6   -2.7568106       0.9731    71.554175 
      50   0.78457786    3.1029192   0.97362639    54.327705 
     100   0.85528971    2.4670259   0.97213457    55.189308 
     150   0.85241818    2.3210306    0.9698027    56.138125 
     200   0.82301385    2.3448692   0.96708227    55.735326 
     250   0.83076383    2.0890816   0.96425763    55.320625 
     300   0.81602823    2.0118796   0.96173925    54.095736 
     350   0.81084006    1.9122192   0.95979392    54.526429 
     400   0.80776593    1.8502174   0.95869117    54.434901 
     450   0.80694697    1.8435873   0.95851085     53.20809 
     500   0.81384248    1.8111331   0.95917305    53.419395 
     550   0.81027072    1.9222272   0.96056019     54.36723 
     600   0.81199582    2.0291945   0.96248486    54.888582 
     650   0.82507964    2.0706462   0.96467227    55.807137 
     700     0.832562    2.1471442    0.9668913    56.721267 
     750   0.83358138    2.2674672     0.968984    56.723838 
     800   0.83477542    2.3658275   0.97072603    56.234689 
     850   0.84722921    2.3506233   0.97189674    56.262424 
     900   0.83526965    2.4532068   0.97248856    56.219103 
     950   0.83174583    2.4763958   0.97249527    56.409813 
    1000   0.83022557    2.4334341   0.97194093    55.890858 
    1050   0.83208978    2.3478416   0.97092452    54.934691 
    1100   0.82789545     2.272404    0.9696152     54.90894 
    1150   0.82678617    2.1798046   0.96819776    54.927782 
    1200    0.8088841    2.1960256   0.96687735    54.914327 
    1250   0.81512784    2.0736261   0.96579008    53.927291 
    1300   0.81271067    2.0297138   0.96504188    54.289698 
    1350    0.8201767    1.9493976   0.96464115    55.342131 
    1400   0.80880489    2.0016987   0.96468463    55.757758 
    1450    0.8114196    2.0282699   0.96514115    55.865676 
    1500   0.81085664    2.0838361   0.96591869    56.553425 
    1550   0.81257075    2.1283157   0.96694549    56.921544 
    1600   0.82617645    2.1017986   0.96817075    56.858808 
    1650   0.82616141    2.1885582   0.96941073    56.717917 
    1700   0.81634174    2.2996967   0.97047447    56.453745 
    1750   0.82447573    2.2924266   0.97128663    56.916813 
    1800   0.83610432     2.236456   0.97178453    56.400752 
    1850   0.82479203    2.3103493   0.97197318    55.891368 
    1900   0.82298992    2.3059289   0.97181084    55.680563 
    1950   0.82098556    2.2801003   0.97138609    55.754406 
    2000    0.8181203    2.2480175   0.97078591    55.801363 
    2050   0.82822293    2.1208884   0.97004107       55.687 
    2100    0.7976818    2.2711199   0.96930169    55.459844 
    2150   0.81817848    2.0680351   0.96860201    56.514731 
    2200   0.80707457    2.1112141   0.96810519    55.504308 
    2250   0.81651111    2.0077603   0.96781161    55.635702 
    2300   0.80634534    2.0662241   0.96777177    56.051086 
    2350   0.80892831    2.0619333   0.96799037    56.548711 
    2400   0.82454203    1.9585394    0.9684672    56.695235 
    2450   0.81517178     2.075283   0.96921622    56.613082 
    2500   0.80969595    2.1624581   0.97010528     56.57516 
    2550   0.80862964    2.2088622   0.97100774    57.072594 
    2600   0.81468816    2.2293973   0.97192868    56.879212 
    2650   0.82063107    2.2244887   0.97269715    55.454502 
    2700   0.81691618    2.2789954   0.97319841    54.421943 
    2750    0.8141787    2.2981247   0.97340453    54.469921 
    2800   0.81973871    2.2422136    0.9733278    55.959235 
    2850   0.82037399     2.201016   0.97302727    56.685826 
    2900   0.80650164    2.2672955    0.9726128    56.574395 
    2950   0.81752783    2.1317541   0.97207545    56.809412 
    3000   0.80836945    2.1461483   0.97151192    57.205206 
    3050   0.80785109    2.1189056   0.97103049    57.418763 
    3100   0.79835058     2.146416   0.97069705    57.329383 
    3150   0.79792089    2.1388267   0.97051679    57.279852 
    3200   0.79934603    2.1049562   0.97046851    56.351494 
    3250   0.79523232    2.1549779   0.97063956     56.00356 
    3300    0.8004458    2.1145975   0.97096375    55.725509 
    3350   0.79772742     2.166292   0.97143785    55.558075 
    3400   0.80621087    2.1309217   0.97198456    55.816704 
    3450   0.80540626    2.1727557   0.97263267    55.671283 
    3500   0.80867606    2.1905129   0.97321538    55.390086 
    3550   0.80917896    2.2144872   0.97370472    55.742085 
    3600   0.80930722    2.2288938     0.974093     56.23064 
    3650   0.80390523    2.2777327   0.97431886    56.084731 
    3700   0.79620093    2.3143541   0.97435103    55.942797 
    3750   0.80252393    2.2564638    0.9741875    56.042055 
    3800   0.78981264    2.3156481    0.9739121    55.971352 
    3850   0.80391951    2.1804938   0.97351088    55.855858 
    3900   0.81268129    2.0855818   0.97308521    56.288315 
    3950    0.7958182     2.175259   0.97273088    56.140141 
    4000   0.80054484    2.1163279   0.97243129    56.366818 
    4050   0.79760187     2.105362   0.97225308    56.684619 
    4100   0.79283424    2.1357603     0.972206    56.203341 
    4150   0.79543088    2.1036951   0.97227608    56.606315 
    4200   0.79410999    2.1402049   0.97253758    56.277478 
    4250    0.7985469    2.1285154   0.97293622    56.356076 
    4300   0.79700387    2.1470614   0.97337091    56.722298 
    4350   0.80479321    2.1403244   0.97384674    57.212574 
    4400   0.79505512     2.224463   0.97434415    56.561877 
    4450   0.78346648    2.3347865   0.97478611    56.681362 
    4500   0.79811284     2.259123   0.97510069    57.365929 
    4550   0.80015561    2.2345254   0.97523653     57.34799 
    4600   0.79648318    2.2651869   0.97525975    57.502318 
    4650   0.80524865    2.1943025   0.97507638    57.702488 
    4700   0.80397778    2.1758629   0.97478268    57.162107 
    4750   0.78914913    2.2470191    0.9744625    56.849565 
    4800   0.79324889    2.2028993   0.97408817    57.572344 
    4850   0.78993209     2.181763   0.97373372    57.683552 
    4900   0.79041263    2.1604768   0.97348692    56.922312 
    4950   0.79741332    2.1105901   0.97332545    57.488932 
    5000    0.7891178     2.163416   0.97328963    57.365252 
Loop time of 33.6467 on 1 procs for 5000 steps with 5120 atoms

Performance: 51357.258 tau/day, 148.603 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.699     | 24.699     | 24.699     |   0.0 | 73.41
Neigh   | 2.8894     | 2.8894     | 2.8894     |   0.0 |  8.59
Comm    | 0.34907    | 0.34907    | 0.34907    |   0.0 |  1.04
Output  | 0.0056     | 0.0056     | 0.0056     |   0.0 |  0.02
Modify  | 5.5718     | 5.5718     | 5.5718     |   0.0 | 16.56
Other   |            | 0.1319     |            |       |  0.39

Nlocal:    5120 ave 5120 max 5120 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7594 ave 7594 max 7594 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    323081 ave 323081 max 323081 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323081
Ave neighs/atom = 63.1018
Neighbor list builds = 248
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:33
